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All results from a given calculation for HPO (Hydrogen phosphorus oxide)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-416.433279
Energy at 298.15K 
HF Energy-416.128071
Nuclear repulsion energy49.026703
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
9.03035 0.66746 0.62152

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.058 -0.490 0.000
O2 0.058 1.024 0.000
H3 -1.343 -0.846 0.000

Atom - Atom Distances (Å)
  P1 O2 H3
P11.51441.4459
O21.51442.3370
H31.44592.3370

picture of Hydrogen phosphorus oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 P1 H3 104.246
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability